[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea

C18H15N5O — CID 3906318

IUPAC[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea
SMILESN#Cc1ccccc1Cn1cc(C=NNC(N)=O)c2ccccc21
InChIInChI=1S/C18H15N5O/c19-9-13-5-1-2-6-14(13)11-23-12-15(10-21-22-18(20)24)16-7-3-4-8-17(16)23/h1-8,10,12H,11H2,(H3,20,22,24)
InChIKeyGLNQNKUTHGFRNE-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.56
Rot. Bonds4

About [[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea

[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea (PubChem CID 3906318) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is [[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea
PubChem CID3906318
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea
SMILESN#Cc1ccccc1Cn1cc(C=NNC(N)=O)c2ccccc21
InChIInChI=1S/C18H15N5O/c19-9-13-5-1-2-6-14(13)11-23-12-15(10-21-22-18(20)24)16-7-3-4-8-17(16)23/h1-8,10,12H,11H2,(H3,20,22,24)
InChIKeyGLNQNKUTHGFRNE-UHFFFAOYSA-N
XLogP2.56
TPSA96.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 5424462
[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]urea
CID 126388460
2-(4-chlorophenyl)-N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126376770
[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3801394
N-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-5-methylfuran-2-carboxamide
CID 21370346
N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 4665748
N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126365283
N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396339
[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
CID 71670103
1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 156580101
[(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 6045592
[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea
CID 150950229

Frequently Asked Questions

What is the IUPAC name of [[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea?
The IUPAC name of [[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea (CID 3906318) is [[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea.
What is the SMILES notation for [[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea?
The canonical SMILES for [[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea is N#Cc1ccccc1Cn1cc(C=NNC(N)=O)c2ccccc21.
What is the InChIKey of [[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea?
The InChIKey is GLNQNKUTHGFRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c19-9-13-5-1-2-6-14(13)11-23-12-15(10-21-22-18(20)24)16-7-3-4-8-17(16)23/h1-8,10,12H,11H2,(H3,20,22,24).
What are the key properties of [[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea?
[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea has a molecular weight of 317.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea is sourced from PubChem (CID 3906318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).